CID 150634

5-ethyl-5-phenylpyrrolidinone

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCC1(CCC(=O)N1)C2=CC=CC=C2

InChI

InChI=1S/C12H15NO/c1-2-12(9-8-11(14)13-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)

InChIKey

JTSAWYFWKYGLHL-UHFFFAOYSA-N

Compound name

5-ethyl-5-phenylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 189.11537 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	190.122646	142.3
[M+Na]+	212.104588	149.5
[M-H]-	188.108094	146.2
[M+NH4]+	207.149193	163.5
[M+K]+	228.078528	145.8
[M+H-H2O]+	172.112630	135.9
[M+HCOO]-	234.113571	163.0
[M+CH3COO]-	248.129221	178.4
[M+Na-2H]-	210.090036	146.8
[M]+	189.11482142	138.7
[M]-	189.11591858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe